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| SMILES: | O1c2cc(OCC=3C(CCC(=O)[O-])(C)C(CCC=3C)C(C)=C)ccc2C=CC1=O |
| InChI: | InChI=1/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h6-8,10,13,19H,1,5,9,11-12,14H2,2-4H3,(H,25,26)/p-1/t19-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.9467 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.475 g/mol | logS: -6.66176 | SlogP: 3.8366 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151744 | Sterimol/B1: 2.42205 | Sterimol/B2: 3.48658 | Sterimol/B3: 7.48293 | |||
| Sterimol/B4: 8.02624 | Sterimol/L: 17.8147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.248 | Positive charged surface: 386.909 | Negative charged surface: 280.339 | Volume: 397.125 | |||
| Hydrophobic surface: 465.111 | Hydrophilic surface: 202.137 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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